REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1twa_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSC GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCCRRMI DATA SEQUENCE LTHVDLIEKF LRYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.026 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.680 32.600 0.133 0.000 1.302 2 I N 0.120 120.751 120.570 0.103 0.000 2.913 2 I HA 0.398 4.568 4.170 -0.000 0.000 0.302 2 I C -0.526 175.578 176.117 -0.021 0.000 1.246 2 I CA -1.068 60.245 61.300 0.022 0.000 1.010 2 I CB 2.220 40.204 38.000 -0.027 0.000 1.259 2 I HN -0.026 nan 8.210 nan 0.000 0.434 3 V N 3.359 122.988 119.914 -0.474 0.000 2.752 3 V HA 0.122 4.242 4.120 -0.000 0.000 0.306 3 V C -2.218 173.795 176.094 -0.135 0.000 1.099 3 V CA -0.992 61.037 62.300 -0.451 0.000 1.240 3 V CB -0.827 30.756 31.823 -0.400 0.000 0.887 3 V HN 0.586 nan 8.190 nan 0.000 0.499 4 P HA 0.213 nan 4.420 nan 0.000 0.271 4 P C 1.017 178.239 177.300 -0.130 0.000 1.216 4 P CA -0.288 62.742 63.100 -0.116 0.000 0.776 4 P CB 0.806 32.343 31.700 -0.272 0.000 0.881 5 V N 1.950 121.813 119.914 -0.084 0.000 2.252 5 V HA -0.192 3.928 4.120 -0.000 0.000 0.249 5 V C 1.209 177.251 176.094 -0.087 0.000 1.056 5 V CA 1.792 64.053 62.300 -0.065 0.000 1.022 5 V CB -0.706 31.102 31.823 -0.025 0.000 0.641 5 V HN 0.582 nan 8.190 nan 0.000 0.445 6 R N -1.570 118.858 120.500 -0.120 0.000 2.803 6 R HA 0.398 4.738 4.340 -0.000 0.000 0.276 6 R C -0.689 175.450 176.300 -0.269 0.000 0.978 6 R CA -0.813 55.205 56.100 -0.138 0.000 0.939 6 R CB 0.746 31.005 30.300 -0.069 0.000 1.179 6 R HN 0.270 nan 8.270 nan 0.000 0.472 7 C N 2.453 121.624 119.300 -0.213 0.000 2.437 7 C HA -0.030 4.430 4.460 -0.000 0.000 0.399 7 C C 1.982 176.878 174.990 -0.157 0.000 1.478 7 C CA 0.098 58.987 59.018 -0.215 0.000 1.538 7 C CB -1.490 26.203 27.740 -0.077 0.000 2.506 7 C HN 0.771 nan 8.230 nan 0.000 0.603 8 F N 2.507 122.454 119.950 -0.005 0.000 2.161 8 F HA -0.157 4.370 4.527 -0.000 0.000 0.300 8 F C 2.415 178.211 175.800 -0.006 0.000 1.089 8 F CA 1.711 59.708 58.000 -0.005 0.000 1.282 8 F CB -0.121 38.876 39.000 -0.004 0.000 1.010 8 F HN 0.655 nan 8.300 nan 0.000 0.485 9 S N -1.184 114.613 115.700 0.161 0.000 2.470 9 S HA -0.082 4.388 4.470 -0.000 0.000 0.222 9 S C 1.673 176.296 174.600 0.038 0.000 1.024 9 S CA 0.739 58.996 58.200 0.095 0.000 0.931 9 S CB -0.276 62.964 63.200 0.068 0.000 0.791 9 S HN 0.628 nan 8.310 nan 0.000 0.513 10 C N -0.112 119.195 119.300 0.011 0.000 3.403 10 C HA 0.738 5.198 4.460 -0.000 0.000 0.317 10 C C 1.951 176.936 174.990 -0.008 0.000 1.346 10 C CA -0.030 58.982 59.018 -0.010 0.000 1.743 10 C CB -0.280 27.440 27.740 -0.034 0.000 2.308 10 C HN 0.584 nan 8.230 nan 0.000 0.675 11 G N 1.309 110.105 108.800 -0.006 0.000 2.225 11 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.254 11 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.254 11 G C 0.199 175.085 174.900 -0.024 0.000 0.988 11 G CA 0.479 45.573 45.100 -0.009 0.000 0.625 11 G HN 0.826 nan 8.290 nan 0.000 0.527 12 K N 0.992 121.373 120.400 -0.032 0.000 2.524 12 K HA 0.321 4.641 4.320 -0.000 0.000 0.279 12 K C 0.817 177.392 176.600 -0.041 0.000 0.993 12 K CA -0.084 56.183 56.287 -0.033 0.000 1.030 12 K CB 0.422 32.901 32.500 -0.035 0.000 0.891 12 K HN 0.076 nan 8.250 nan 0.000 0.488 13 V N 4.664 124.560 119.914 -0.030 0.000 2.740 13 V HA -0.024 4.096 4.120 -0.000 0.000 0.303 13 V C 0.863 176.936 176.094 -0.036 0.000 1.054 13 V CA 0.286 62.567 62.300 -0.032 0.000 1.106 13 V CB 1.501 33.315 31.823 -0.016 0.000 0.957 13 V HN 0.750 nan 8.190 nan 0.000 0.486 14 V N 3.442 123.327 119.914 -0.047 0.000 3.400 14 V HA 0.221 4.341 4.120 -0.000 0.000 0.281 14 V C 1.716 177.795 176.094 -0.025 0.000 1.617 14 V CA 0.846 63.120 62.300 -0.043 0.000 1.044 14 V CB 0.797 32.569 31.823 -0.085 0.000 0.858 14 V HN 0.950 nan 8.190 nan 0.000 0.425 15 G N 0.587 109.368 108.800 -0.032 0.000 2.744 15 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.211 15 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.211 15 G C 0.929 175.843 174.900 0.024 0.000 1.143 15 G CA 0.964 46.053 45.100 -0.019 0.000 0.788 15 G HN 0.657 nan 8.290 nan 0.000 0.534 16 D N -0.069 120.349 120.400 0.030 0.000 2.340 16 D HA 0.054 4.694 4.640 -0.000 0.000 0.217 16 D C 1.432 177.770 176.300 0.064 0.000 1.081 16 D CA 0.100 54.125 54.000 0.043 0.000 0.842 16 D CB -0.015 40.799 40.800 0.024 0.000 0.934 16 D HN 0.273 nan 8.370 nan 0.000 0.511 17 K N -0.703 119.753 120.400 0.092 0.000 2.402 17 K HA 0.095 4.415 4.320 -0.000 0.000 0.204 17 K C 1.228 177.944 176.600 0.193 0.000 1.056 17 K CA -0.547 55.804 56.287 0.106 0.000 1.069 17 K CB 0.440 32.990 32.500 0.083 0.000 0.888 17 K HN 0.145 nan 8.250 nan 0.000 0.546 18 W N 2.687 123.974 121.300 -0.022 0.000 2.418 18 W HA -0.091 4.569 4.660 -0.000 0.000 0.292 18 W C 1.017 177.558 176.519 0.036 0.000 1.213 18 W CA 1.321 58.661 57.345 -0.008 0.000 1.283 18 W CB 0.336 29.744 29.460 -0.087 0.000 1.119 18 W HN 0.103 nan 8.180 nan 0.000 0.542 19 E N 0.379 120.563 120.200 -0.026 0.000 2.077 19 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 19 E C 2.236 178.738 176.600 -0.162 0.000 0.989 19 E CA 2.090 58.408 56.400 -0.136 0.000 0.800 19 E CB -0.347 29.344 29.700 -0.014 0.000 0.746 19 E HN 0.095 nan 8.360 nan 0.000 0.452 20 S N 0.345 116.001 115.700 -0.074 0.000 2.400 20 S HA -0.202 4.268 4.470 -0.000 0.000 0.232 20 S C 1.728 176.267 174.600 -0.103 0.000 1.025 20 S CA 1.192 59.352 58.200 -0.068 0.000 0.993 20 S CB -0.329 62.865 63.200 -0.011 0.000 0.808 20 S HN 0.380 nan 8.310 nan 0.000 0.478 21 Y N 1.525 121.696 120.300 -0.215 0.000 2.231 21 Y HA 0.135 4.685 4.550 -0.000 0.000 0.294 21 Y C 1.978 177.689 175.900 -0.315 0.000 1.120 21 Y CA 0.660 58.627 58.100 -0.222 0.000 1.141 21 Y CB -0.546 37.792 38.460 -0.204 0.000 1.022 21 Y HN 0.101 nan 8.280 nan 0.000 0.523 22 L N 1.164 122.060 121.223 -0.545 0.000 2.005 22 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 22 L C 2.050 178.712 176.870 -0.347 0.000 1.072 22 L CA 1.645 56.145 54.840 -0.567 0.000 0.744 22 L CB -1.282 40.342 42.059 -0.725 0.000 0.895 22 L HN 0.233 nan 8.230 nan 0.000 0.433 23 N N -0.163 118.384 118.700 -0.254 0.000 2.089 23 N HA -0.274 4.466 4.740 -0.000 0.000 0.198 23 N C 1.885 177.286 175.510 -0.182 0.000 1.017 23 N CA 1.899 54.843 53.050 -0.177 0.000 0.880 23 N CB -0.628 37.783 38.487 -0.126 0.000 1.042 23 N HN 0.344 nan 8.380 nan 0.000 0.446 24 L N 0.412 121.510 121.223 -0.209 0.000 2.201 24 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 24 L C 2.105 178.846 176.870 -0.216 0.000 1.105 24 L CA 0.506 55.236 54.840 -0.184 0.000 0.775 24 L CB -0.210 41.743 42.059 -0.175 0.000 0.913 24 L HN 0.148 nan 8.230 nan 0.000 0.440 25 L N -1.216 119.827 121.223 -0.300 0.000 2.162 25 L HA -0.102 4.238 4.340 -0.000 0.000 0.205 25 L C 2.544 179.312 176.870 -0.170 0.000 1.086 25 L CA 0.811 55.497 54.840 -0.257 0.000 0.778 25 L CB -0.360 41.489 42.059 -0.350 0.000 0.928 25 L HN 0.302 nan 8.230 nan 0.000 0.446 26 Q N 0.175 119.877 119.800 -0.163 0.000 2.390 26 Q HA -0.070 4.270 4.340 -0.000 0.000 0.216 26 Q C 1.745 177.688 176.000 -0.095 0.000 0.916 26 Q CA 0.813 56.543 55.803 -0.121 0.000 0.911 26 Q CB 0.584 29.246 28.738 -0.125 0.000 1.035 26 Q HN 0.493 nan 8.270 nan 0.000 0.541 27 E N 0.163 120.302 120.200 -0.101 0.000 2.170 27 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 27 E C 0.064 176.622 176.600 -0.070 0.000 0.981 27 E CA 1.101 57.454 56.400 -0.079 0.000 0.830 27 E CB 0.437 30.092 29.700 -0.076 0.000 0.775 27 E HN 0.282 nan 8.360 nan 0.000 0.470 28 D N -0.686 119.666 120.400 -0.080 0.000 2.556 28 D HA 0.073 4.713 4.640 -0.000 0.000 0.237 28 D C -0.554 175.706 176.300 -0.066 0.000 1.296 28 D CA -0.043 53.918 54.000 -0.065 0.000 0.807 28 D CB 0.558 41.321 40.800 -0.061 0.000 1.084 28 D HN -0.012 nan 8.370 nan 0.000 0.510 29 E N 0.333 120.487 120.200 -0.077 0.000 2.791 29 E HA -0.194 4.156 4.350 -0.000 0.000 0.271 29 E C -0.381 176.181 176.600 -0.064 0.000 1.044 29 E CA 0.273 56.632 56.400 -0.068 0.000 0.814 29 E CB -1.268 28.403 29.700 -0.050 0.000 1.400 29 E HN 0.405 nan 8.360 nan 0.000 0.423 30 L N 1.636 122.812 121.223 -0.078 0.000 2.395 30 L HA 0.161 4.501 4.340 -0.000 0.000 0.269 30 L C 1.113 177.942 176.870 -0.069 0.000 1.133 30 L CA -0.510 54.292 54.840 -0.064 0.000 0.812 30 L CB 0.420 42.439 42.059 -0.067 0.000 1.125 30 L HN 0.070 nan 8.230 nan 0.000 0.452 31 D N 1.355 121.730 120.400 -0.041 0.000 2.414 31 D HA -0.047 4.593 4.640 -0.000 0.000 0.242 31 D C 0.515 176.806 176.300 -0.015 0.000 1.129 31 D CA -0.351 53.634 54.000 -0.025 0.000 0.885 31 D CB 1.293 42.090 40.800 -0.006 0.000 1.198 31 D HN 0.490 nan 8.370 nan 0.000 0.437 32 E N 2.166 122.370 120.200 0.006 0.000 2.136 32 E HA -0.172 4.178 4.350 -0.000 0.000 0.202 32 E C 2.101 178.783 176.600 0.136 0.000 1.019 32 E CA 1.959 58.410 56.400 0.086 0.000 0.819 32 E CB -0.620 29.183 29.700 0.172 0.000 0.739 32 E HN 0.787 nan 8.360 nan 0.000 0.458 33 G N -0.776 108.076 108.800 0.086 0.000 2.484 33 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 33 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 33 G C 1.581 176.522 174.900 0.069 0.000 1.130 33 G CA 1.141 46.291 45.100 0.083 0.000 0.784 33 G HN 0.259 nan 8.290 nan 0.000 0.543 34 T N 1.023 115.604 114.554 0.046 0.000 2.939 34 T HA 0.221 4.571 4.350 -0.000 0.000 0.254 34 T C 2.845 177.565 174.700 0.033 0.000 1.041 34 T CA 0.949 63.066 62.100 0.029 0.000 1.142 34 T CB -0.182 68.691 68.868 0.009 0.000 0.874 34 T HN 0.301 nan 8.240 nan 0.000 0.452 35 A N 1.362 124.199 122.820 0.027 0.000 1.948 35 A HA -0.044 4.276 4.320 -0.000 0.000 0.220 35 A C 2.193 179.857 177.584 0.134 0.000 1.177 35 A CA 1.370 53.426 52.037 0.032 0.000 0.636 35 A CB -0.841 18.123 19.000 -0.060 0.000 0.815 35 A HN 0.478 nan 8.150 nan 0.000 0.449 36 L N -0.776 120.558 121.223 0.185 0.000 2.109 36 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 36 L C 2.441 179.368 176.870 0.095 0.000 1.086 36 L CA 1.300 56.242 54.840 0.171 0.000 0.760 36 L CB -0.235 41.897 42.059 0.122 0.000 0.910 36 L HN 0.253 nan 8.230 nan 0.000 0.437 37 S N -0.784 114.960 115.700 0.074 0.000 2.607 37 S HA -0.060 4.410 4.470 -0.000 0.000 0.224 37 S C 1.862 176.484 174.600 0.037 0.000 0.969 37 S CA 0.448 58.676 58.200 0.048 0.000 0.927 37 S CB -0.074 63.149 63.200 0.039 0.000 0.772 37 S HN 0.233 nan 8.310 nan 0.000 0.533 38 R N 1.304 121.828 120.500 0.039 0.000 2.140 38 R HA 0.272 4.612 4.340 -0.000 0.000 0.213 38 R C 1.179 177.497 176.300 0.030 0.000 1.059 38 R CA 0.717 56.833 56.100 0.026 0.000 1.000 38 R CB -0.236 30.074 30.300 0.017 0.000 0.910 38 R HN 0.321 nan 8.270 nan 0.000 0.455 39 L N -0.107 121.145 121.223 0.047 0.000 2.660 39 L HA 0.295 4.635 4.340 -0.000 0.000 0.238 39 L C 0.938 177.827 176.870 0.031 0.000 1.161 39 L CA 0.439 55.305 54.840 0.042 0.000 0.937 39 L CB -0.026 42.069 42.059 0.061 0.000 1.122 39 L HN 0.483 nan 8.230 nan 0.000 0.435 40 G N 0.425 109.241 108.800 0.026 0.000 2.168 40 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.263 40 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.263 40 G C 0.272 175.180 174.900 0.013 0.000 0.977 40 G CA -0.068 45.042 45.100 0.017 0.000 0.659 40 G HN 0.323 nan 8.290 nan 0.000 0.533 41 L N 0.357 121.591 121.223 0.019 0.000 2.334 41 L HA 0.406 4.746 4.340 -0.000 0.000 0.286 41 L C 1.460 178.342 176.870 0.020 0.000 1.108 41 L CA 0.381 55.227 54.840 0.011 0.000 0.875 41 L CB 0.726 42.790 42.059 0.008 0.000 1.246 41 L HN 0.490 nan 8.230 nan 0.000 0.439 42 K N 2.562 122.969 120.400 0.012 0.000 2.436 42 K HA 0.154 4.474 4.320 -0.000 0.000 0.198 42 K C 0.488 177.099 176.600 0.018 0.000 1.174 42 K CA -0.498 55.802 56.287 0.021 0.000 0.951 42 K CB 0.315 32.823 32.500 0.014 0.000 1.040 42 K HN 0.400 nan 8.250 nan 0.000 0.536 43 R N 1.265 121.755 120.500 -0.017 0.000 2.490 43 R HA 0.101 4.441 4.340 -0.000 0.000 0.280 43 R C 0.314 176.607 176.300 -0.011 0.000 1.077 43 R CA -0.526 55.538 56.100 -0.060 0.000 1.065 43 R CB -0.220 29.982 30.300 -0.163 0.000 1.003 43 R HN 0.200 nan 8.270 nan 0.000 0.470 44 Y N 0.708 121.013 120.300 0.009 0.000 2.403 44 Y HA -0.194 4.356 4.550 -0.000 0.000 0.291 44 Y C 2.143 178.049 175.900 0.010 0.000 1.143 44 Y CA 0.439 58.545 58.100 0.010 0.000 1.257 44 Y CB -1.160 37.309 38.460 0.014 0.000 0.984 44 Y HN 0.756 nan 8.280 nan 0.000 0.550 45 C N 0.187 119.530 119.300 0.071 0.000 2.455 45 C HA -0.212 4.248 4.460 -0.000 0.000 0.281 45 C C 2.646 177.658 174.990 0.036 0.000 1.237 45 C CA 0.755 59.815 59.018 0.069 0.000 1.726 45 C CB -1.531 26.185 27.740 -0.040 0.000 2.068 45 C HN 0.708 nan 8.230 nan 0.000 0.466 46 C N 1.216 120.509 119.300 -0.012 0.000 2.403 46 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 46 C C 3.037 178.018 174.990 -0.015 0.000 1.248 46 C CA 1.548 60.548 59.018 -0.030 0.000 1.762 46 C CB -1.728 25.993 27.740 -0.033 0.000 2.014 46 C HN 0.652 nan 8.230 nan 0.000 0.486 47 R N 1.024 121.539 120.500 0.026 0.000 2.096 47 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 47 R C 2.363 178.668 176.300 0.008 0.000 1.127 47 R CA 1.599 57.711 56.100 0.021 0.000 0.968 47 R CB -0.396 29.942 30.300 0.062 0.000 0.861 47 R HN 0.526 nan 8.270 nan 0.000 0.440 48 R N 1.076 121.603 120.500 0.046 0.000 2.152 48 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 48 R C 1.708 178.017 176.300 0.016 0.000 1.117 48 R CA 1.575 57.702 56.100 0.046 0.000 0.981 48 R CB -0.758 29.593 30.300 0.085 0.000 0.870 48 R HN 0.113 nan 8.270 nan 0.000 0.451 49 M N -0.201 119.387 119.600 -0.020 0.000 2.175 49 M HA 0.101 4.581 4.480 -0.000 0.000 0.264 49 M C 1.609 177.873 176.300 -0.061 0.000 1.063 49 M CA 1.496 56.751 55.300 -0.075 0.000 1.119 49 M CB -0.098 32.419 32.600 -0.139 0.000 1.377 49 M HN 0.218 nan 8.290 nan 0.000 0.415 50 I N -1.600 118.917 120.570 -0.090 0.000 2.731 50 I HA -0.072 4.098 4.170 -0.000 0.000 0.260 50 I C 1.813 177.853 176.117 -0.129 0.000 1.138 50 I CA 0.448 61.668 61.300 -0.132 0.000 1.461 50 I CB -0.340 37.490 38.000 -0.283 0.000 1.128 50 I HN 0.180 nan 8.210 nan 0.000 0.438 51 L N 0.116 121.265 121.223 -0.124 0.000 2.275 51 L HA -0.103 4.237 4.340 -0.000 0.000 0.215 51 L C 2.080 178.994 176.870 0.072 0.000 1.119 51 L CA 2.041 56.866 54.840 -0.024 0.000 0.790 51 L CB -0.593 41.471 42.059 0.008 0.000 0.919 51 L HN 0.441 nan 8.230 nan 0.000 0.443 52 T N -4.729 109.860 114.554 0.057 0.000 3.040 52 T HA 0.087 4.437 4.350 -0.000 0.000 0.266 52 T C 0.863 175.584 174.700 0.034 0.000 1.005 52 T CA -0.441 61.694 62.100 0.058 0.000 0.906 52 T CB -0.672 68.219 68.868 0.039 0.000 1.082 52 T HN 0.293 nan 8.240 nan 0.000 0.531 53 H N 1.587 120.637 119.070 -0.034 0.000 3.038 53 H HA 0.248 4.804 4.556 -0.000 0.000 0.338 53 H C -1.042 174.241 175.328 -0.075 0.000 1.041 53 H CA 0.545 56.512 56.048 -0.135 0.000 1.394 53 H CB 0.423 29.965 29.762 -0.368 0.000 1.357 53 H HN 0.131 nan 8.280 nan 0.000 0.600 54 V N 5.929 125.580 119.914 -0.438 0.000 2.482 54 V HA 0.010 4.130 4.120 -0.000 0.000 0.295 54 V C -0.205 175.837 176.094 -0.086 0.000 1.026 54 V CA -0.818 61.435 62.300 -0.078 0.000 0.856 54 V CB 1.608 33.361 31.823 -0.117 0.000 1.001 54 V HN 0.749 nan 8.190 nan 0.000 0.424 55 D N 3.966 124.495 120.400 0.215 0.000 2.563 55 D HA 0.323 4.963 4.640 -0.000 0.000 0.222 55 D C 1.130 177.397 176.300 -0.056 0.000 1.145 55 D CA 0.062 54.163 54.000 0.168 0.000 1.001 55 D CB 0.591 41.464 40.800 0.122 0.000 1.049 55 D HN 0.471 nan 8.370 nan 0.000 0.515 56 L N 2.279 123.382 121.223 -0.200 0.000 2.291 56 L HA -0.041 4.299 4.340 -0.000 0.000 0.214 56 L C 2.222 178.613 176.870 -0.799 0.000 1.120 56 L CA 0.437 54.988 54.840 -0.482 0.000 0.799 56 L CB -0.187 41.561 42.059 -0.519 0.000 0.925 56 L HN 0.507 nan 8.230 nan 0.000 0.446 57 I N -0.172 120.102 120.570 -0.494 0.000 2.454 57 I HA -0.248 3.922 4.170 -0.000 0.000 0.254 57 I C 2.267 178.282 176.117 -0.170 0.000 1.156 57 I CA 1.144 62.237 61.300 -0.345 0.000 1.433 57 I CB -0.014 37.955 38.000 -0.051 0.000 1.082 57 I HN 0.237 nan 8.210 nan 0.000 0.432 58 E N 1.225 121.349 120.200 -0.128 0.000 2.267 58 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 58 E C 1.882 178.454 176.600 -0.047 0.000 0.998 58 E CA 1.095 57.472 56.400 -0.038 0.000 0.830 58 E CB -0.089 29.614 29.700 0.005 0.000 0.751 58 E HN 0.637 nan 8.360 nan 0.000 0.491 59 K N -0.888 119.446 120.400 -0.110 0.000 2.276 59 K HA 0.069 4.389 4.320 -0.000 0.000 0.198 59 K C 1.796 178.482 176.600 0.143 0.000 1.052 59 K CA 0.118 56.388 56.287 -0.029 0.000 0.984 59 K CB 0.100 32.581 32.500 -0.030 0.000 0.836 59 K HN 0.006 nan 8.250 nan 0.000 0.490 60 F N 1.522 121.543 119.950 0.118 0.000 2.259 60 F HA 0.014 4.541 4.527 -0.000 0.000 0.298 60 F C 1.857 177.762 175.800 0.175 0.000 1.088 60 F CA 0.567 58.693 58.000 0.210 0.000 1.358 60 F CB -0.701 38.379 39.000 0.134 0.000 1.040 60 F HN -0.094 nan 8.300 nan 0.000 0.505 61 L N -0.168 121.196 121.223 0.235 0.000 2.456 61 L HA -0.120 4.220 4.340 -0.000 0.000 0.224 61 L C 1.983 178.897 176.870 0.073 0.000 1.148 61 L CA 0.756 55.680 54.840 0.140 0.000 0.825 61 L CB -0.421 41.690 42.059 0.086 0.000 0.937 61 L HN 0.048 nan 8.230 nan 0.000 0.450 62 R N -1.195 119.298 120.500 -0.012 0.000 2.313 62 R HA 0.045 4.385 4.340 -0.000 0.000 0.199 62 R C -0.292 175.903 176.300 -0.175 0.000 0.958 62 R CA 0.148 56.174 56.100 -0.123 0.000 1.047 62 R CB -0.172 30.014 30.300 -0.190 0.000 0.955 62 R HN 0.226 nan 8.270 nan 0.000 0.481 63 Y N 0.514 120.854 120.300 0.067 0.000 2.432 63 Y HA 0.203 4.753 4.550 -0.000 0.000 0.322 63 Y C 0.630 176.552 175.900 0.037 0.000 1.246 63 Y CA -0.752 57.377 58.100 0.049 0.000 1.268 63 Y CB 0.907 39.396 38.460 0.048 0.000 1.276 63 Y HN -0.111 nan 8.280 nan 0.000 0.499 64 N N 0.000 118.796 118.700 0.160 0.000 1.763 64 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 64 N CA 0.000 53.105 53.050 0.092 0.000 0.885 64 N CB 0.000 38.526 38.487 0.066 0.000 1.341 64 N HN 0.000 nan 8.380 nan 0.000 0.667